GENERAL INFO

Title: Acynonapyr_CONF497_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348720
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1865.01786403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9857 -5.7092 2.8142 6.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2404 -173.6857 -205.1941 -22.9390 2.4405 -0.5742

JOB |

Energies

Energy Value Units
SCF Done: -1865.01786402 Eh
Zero-point correction 0.477381 Eh
Thermal correction to Energy 0.508811 Eh
Thermal correction to Enthalpy 0.509755 Eh
Thermal correction to Gibbs Free Energy 0.408901 Eh
Sum of electronic and zero-point Energies -1864.540483 Eh
Sum of electronic and thermal Energies -1864.509053 Eh
Sum of electronic and thermal Enthalpies -1864.508109 Eh
Sum of electronic and thermal Free Energies -1864.608963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9857 -5.7092 2.8142 6.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2404 -173.6857 -205.1941 -22.9390 2.4405 -0.5742

JOB |

Energies

Energy Value Units
SCF Done: -1865.01786402 Eh

Energy Value Units
HF -1865.017864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9857 -5.7092 2.8142 6.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2404 -173.6857 -205.1941 -22.9390 2.4405 -0.5742

JOB |

Energies

Energy Value Units
SCF Done: -1865.01786402 Eh

Energy Value Units
HF -1865.017864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9857 -5.7092 2.8142 6.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2404 -173.6857 -205.1941 -22.9390 2.4405 -0.5742

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1865.13825069 Eh

Energy Value Units
HF -1865.1382507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 -5.5149 2.8113 6.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6724 -173.5325 -204.2432 -22.7421 2.2955 -0.4934

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